No.6 Seminar ： On the automated exploration of unknown chemical reaction pathways using quantum mechanical calculations
- Satoshi Maeda（The Hakubi Center）
- 2010/07/20 4:00pm
- The Hakubi Center (iCeMS West Wing 2F, Seminar Room)
- Japanese
Summary
Chemical compounds composed of atoms of 118 kinds show a variety of properties and functions depending on the compositions of atoms. Even with only four elements – carbon, hydrogen, nitrogen, and oxygen – numerous different chemical compounds can be produced. The exploration of useful compounds has been done extensively for various purposes, such as drag discovery, environmental issues, energy resources, and so forth. In the chemical abstract service database, more than 50 million compounds are registered, and about fourteen thousand new compounds are being added to the database each year. Furthermore, there are various ways to synthesize each compound; searches for efficient synthetic routes of useful compounds are also extensively done.
If a method which can automatically explore unknown reaction pathways in computers is available, the efficiency of such exploration into these vast chemical worldswill be greatly improved. Since the discovery of the Schrödinger equation in 1926, quantum mechanical calculation methods have been developed by contributions of many theoretical chemists to analyze chemical reaction mechanisms accurately on the basis of the Schrödinger equations. However, it had been impossible until very recently to automatically explore reaction pathways by quantum mechanical calculations. In this talk, two ideas which made this possible will be introduced, and the development of automated reaction path search methods on the basis of these ideas will be discussed.